return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3COCH2CH3 (2-Butanone)

MP2=FULL/cc-pVTZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3208 3046   63 A'   2983  
2 A' 3184 3023   40 A'   2983  
3 A' 3109 2952   42 A'   2910  
4 A' 3096 2940   30 A'   2910  
5 A' 3084 2928   44 A'   2884  
6 A' 1783 1692   -24 A'   1716  
7 A' 1527 1449   -11 A'   1460  
8 A' 1491 1415   -7 A'   1422  
9 A' 1473 1399   -14 A'   1413  
10 A' 1430 1357   -16 A'   1373  
11 A' 1408 1337   -9 A'   1346  
12 A' 1383 1313   50 A'   1263  
13 A' 1212 1150   -32 A'   1182  
14 A' 1128 1071   -18 A'   1089  
15 A' 1026 974   -23 A'   997  
16 A' 958 910   -29 A'   939  
17 A' 787 747   -13 A'   760  
18 A' 597 567   -23 A'   590  
19 A' 406 386   -27 A'   413  
20 A' 253 240   -20 A'   260  
21 A" 3186 3025   42 A"   2983  
22 A" 3164 3004   21 A"   2983  
23 A" 3111 2954   13 A"   2941  
24 A" 1522 1445   -15 A"   1460  
25 A" 1505 1429   16 A"   1413  
26 A" 1300 1235   -28 A"   1263  
27 A" 1140 1082   -26 A"   1108  
28 A" 960 911   -41 A"   952  
29 A" 761 722   -46 A"   768  
30 A" 483 458   -2 A"   460  
31 A" 230 219   18 A"   201  
32 A" 113 107   1 A"   106  
33 A" 17 16   -71 A"   87  
The calculated vibrational frequencies were scaled by 0.9494

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.